(4aR,7aS)-1-methanesulfonyl-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 718203
• 分子式: C13H18N4O5S2
• 平均质量: 374.43582
• 单一同位素质量: 374.0718617
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C13H18N4O5S2/c1-9-5-15-10(6-14-9)13(18)16-3-4-17(23(2,19)20)12-8-24(21,22)7-11(12)16/h5-6,11-12H,3-4,7-8H2,1-2H3/t11-,12+/m0/s1
• InChIKey: UVGIIELZBWOOIP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-(5-methylpyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.2979438
• LogD (pH = 7.4): -3.2979424
• Log P: -3.2979424
• 摩尔折射率: 83.7 cm^3
• 极化性: 34.312454 Å^3
• 极化表面积: 117.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.91
• LOG S: -1.61
• 极化表面积: 117.61 Å^2
• 可自由旋转的化学键: 1